3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid

C10H20N2O6S — CID 114462794

IUPAC3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C10H20N2O6S/c1-7(2)4-8(5-9(13)14)6-11-19(16,17)12-10(15)18-3/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyMVCOUOVYFBRBPJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.31
Rot. Bonds8

About 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid

3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid (PubChem CID 114462794) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid
PubChem CID114462794
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C10H20N2O6S/c1-7(2)4-8(5-9(13)14)6-11-19(16,17)12-10(15)18-3/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyMVCOUOVYFBRBPJ-UHFFFAOYSA-N
XLogP0.31
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931
methyl N-(2-aminopropylsulfamoyl)carbamate
CID 114464784
methyl N-(2,2-dimethoxyethylsulfamoyl)carbamate
CID 114463719
methyl N-[(2-chloro-3-ethylpentyl)sulfamoyl]carbamate
CID 106288784
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
ethyl N-[(2-chloro-4-methylpentyl)sulfamoyl]carbamate
CID 107158297
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
CID 140532992
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-[(cycloheptylamino)methyl]-5-methylhexanoic acid
CID 82932880

Frequently Asked Questions

What is the IUPAC name of 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid (CID 114462794) is 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid is COC(=O)NS(=O)(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is MVCOUOVYFBRBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-7(2)4-8(5-9(13)14)6-11-19(16,17)12-10(15)18-3/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid?
3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(methoxycarbonylsulfamoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 114462794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).